Mol-StrucTok tokenizes 3D molecular coordinates via a spherical line notation and VQ-VAE, enabling fast GPT-2 based generation and small property-prediction improvements.
Neural message passing for quantum chemistry
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Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates
Mol-StrucTok tokenizes 3D molecular coordinates via a spherical line notation and VQ-VAE, enabling fast GPT-2 based generation and small property-prediction improvements.